README.md

---
license: mit
base_model:
- esmc_600m
tags:
- protein
- antibody
- esmc
- biology
- CDR
---

# AbCDR-ESMC: Antibody ESMC Paired Model

## Model Description

This model is a fine-tuned version of ESMC-600M (ESM Cambrian) for paired antibody sequences (heavy and light chains).

**Key Features:**
- Trained on paired antibody sequences
- 50% CDR fine-tuning
- Input format: Heavy-Light chains separated by "-"
- Output: 1152-dimensional embeddings
- Optimized for antibody CDR region understanding

### Preprocessing

Sequences were:
1. Combined as: HEAVY-LIGHT (with "-" separator)
2. Uncommon amino acids replaced with X
3. Tokenized with ESMC tokenizer
4. CDR regions annotated for masking

## Installation & Requirements
```bash
pip install torch
pip install safetensors
pip install huggingface_hub
pip install esm==3.1.4
```

## Usage

### Loading the Model
```python
import os
import torch
from huggingface_hub import hf_hub_download
from esm.tokenization import get_esmc_model_tokenizers
from esm.models.esmc import ESMC
from safetensors import safe_open

# Configuration
REPO_ID = "NOC-Lab/AbCDR-ESMC"
device = "cuda" if torch.cuda.is_available() else "cpu"

# Load tokenizer and base model
tokenizer = get_esmc_model_tokenizers()
model = ESMC.from_pretrained("esmc_600m").to(device)

# Download fine-tuned weights
local_ckpt_path = hf_hub_download(
    repo_id=REPO_ID,
    filename="model.safetensors",
    token=os.getenv("HF_TOKEN", None)  # For private repos
)

# Load and rename state dict
original_state_dict = {}
with safe_open(local_ckpt_path, framework="pt") as sf:
    for key in sf.keys():
        original_state_dict[key] = sf.get_tensor(key)

# Remove "esmC_model." prefix
renamed_state_dict = {}
for key, value in original_state_dict.items():
    new_key = key.replace("esmC_model.", "") if key.startswith("esmC_model.") else key
    renamed_state_dict[new_key] = value

# Load weights
model.load_state_dict(renamed_state_dict, strict=False)
model.eval()
```

### Extract Embeddings - Method 1 (High-Level API)
```python
from esm.sdk.api import ESMProtein, LogitsConfig

SEP_TOKEN = "-"

# Example sequences
heavy_chain = (
    "EVQLVESGGGLVQPGGSLRLSCAASGFTFSSYAMSWVRQAPGKGLEWVAVISYDGSNKYYADSVKGRF"
    "TISADTSKNTAYLQMNSLRAEDTAVYYCAREGYYGSSYWYFDYWGQGTLVTVSS"
)
light_chain = (
    "DIQMTQSPSSLSASVGDRVTITCRASQSISSYLNWYQQKPGKAPKLLIYAASSLQSGVPSRFSGSGS"
    "GTDFTLTISSLQPEDFATYYCQQSYSTPLTFGGGTKVEIK"
)

# Combine with separator
paired_sequence = f"{heavy_chain}{SEP_TOKEN}{light_chain}"

# Create protein object and encode
protein = ESMProtein(sequence=paired_sequence)
protein_tensor = model.encode(protein)

# Get embeddings
logits_output = model.logits(
    protein_tensor,
    LogitsConfig(sequence=True, return_embeddings=True)
)

embeddings = logits_output.embeddings  # Shape: (1, seq_len, 1152)
logits = logits_output.logits.sequence  # Shape: (1, seq_len, 64)

print(f"Embeddings shape: {embeddings.shape}")  # (1, L, 1152)
print(f"Embeddings dtype: {embeddings.dtype}")  # float32
```

### Extract Embeddings - Method 2 (Low-Level Direct)
```python
# Tokenize sequence
seq_encoded = tokenizer(paired_sequence, return_tensors="pt")
seq_input_ids = seq_encoded["input_ids"].to(device)

# Forward pass
with torch.no_grad():
    outputs = model(sequence_tokens=seq_input_ids)

embeddings_direct = outputs.embeddings  # Shape: (1, seq_len, 1152)
logits_direct = outputs.sequence_logits  # Shape: (1, seq_len, 64)

print(f"Embeddings shape: {embeddings_direct.shape}")  # (1, L, 1152)
print(f"Embeddings dtype: {embeddings_direct.dtype}")  # bfloat16
```

### Mean Pooling for Fixed-Size Representation
```python
# Mean pooling over sequence length
sequence_representation = embeddings_direct.mean(dim=1)  # (1, 1152)
print(f"Pooled embedding shape: {sequence_representation.shape}")

# Get interface embedding (at separator position)
separator_pos = len(heavy_chain)
interface_embedding = embeddings_direct[0, separator_pos, :]  # (1152,)
```

### Batch Processing
```python
# Multiple sequences
sequences = [
    f"{heavy_chain}{SEP_TOKEN}{light_chain}",
    f"{heavy_chain[:100]}{SEP_TOKEN}{light_chain[:100]}",
]

# Tokenize with padding
batch_encoded = tokenizer(sequences, return_tensors="pt", padding=True)
batch_input_ids = batch_encoded["input_ids"].to(device)

# Forward pass
with torch.no_grad():
    batch_outputs = model(sequence_tokens=batch_input_ids)

batch_embeddings = batch_outputs.embeddings  # (batch_size, max_seq_len, 1152)
print(f"Batch embeddings shape: {batch_embeddings.shape}")
```

## Input Format

**Required Format:** `HEAVY_CHAIN-LIGHT_CHAIN`

- Heavy and light chains must be separated by hyphen (`-`)
- Use standard single-letter amino acid codes
- No spaces in sequence

**Example:**
```python
sequence = "EVQLVESGGGLVQPGGSLRLSCAASGFTFSSYAMS...-DIQMTQSPSSLSASVGDRVTITCRASQSISS..."
```

## Output

### Embeddings
- **Dimension:** 1152 (ESMC hidden size)
- **Sequence length:** Variable (up to model's max length)
- **Format:** PyTorch tensor
- **Dtype:** 
  - High-level API: float32
  - Low-level API: bfloat16

### Logits
- **Dimension:** 64 (ESMC vocabulary size)
- **Format:** PyTorch tensor
- **Dtype:** bfloat16


## Citation
```bibtex
@article{Talaei2025.10.31.685149,
    author = {Talaei, Mahtab and Walker, Kenji C. and Hao, Boran and Jolley, Eliot and Jin, Yeping and Kozakov, Dima and Misasi, John and Vajda, Sandor and Paschalidis, Ioannis Ch. and Joseph-McCarthy, Diane},
    title = {CDR-aware masked language models for paired antibodies enable state-of-the-art binding prediction},
    year = {2025},
    doi = {10.1101/2025.10.31.685149},
    eprint = {https://www.biorxiv.org/content/early/2025/10/31/2025.10.31.685149.full.pdf},
    journal = {bioRxiv}
}

@article{hayes2024simulating,
    title={Simulating 500 million years of evolution with a language model},
    author={Hayes, Thomas and Rao, Roshan and Akin, Halil and Sofroniew, Nicholas J and Oktay, Deniz and Lin, Zeming and Verkuil, Robert and Tran, Vincent Q and Deaton, Jonathan and Wiggert, Marius and others},
    journal={bioRxiv},
    year={2024}
}
```

## Model Card Authors

Mahtab Talaei

## Contact

- **Maintainer:** Network Optimization & Control (NOC) Lab
- **Email:** mtalaei@bu.edu
- **GitHub:** [https://github.com/Mah-Tala/AbCDR-ESM](https://github.com/Mah-Tala/AbCDR-ESM)
- **Paper:** [bioRxiv preprint](https://www.biorxiv.org/content/10.1101/2025.10.31.685149)

## License

This model is released under the MIT License.

## Acknowledgments

- Base model: ESMC (ESM Cambrian) by EvolutionaryScale
- Data: OAS database

---

**Note:** For private repositories, you'll need to authenticate:
```bash
# Option 1: CLI login
huggingface-cli login

# Option 2: Environment variable
export HF_TOKEN="your_token_here"
```